CdPd5Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025371 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

CdPd5Se

MP-ID

mp-1025371

Elements

Sites

Density

10.4165

g/cm³

Volume

115.33

Å³

Cell a

4.0336

Cell b

4.0336

Cell c

7.0887

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.49	7.0887	2.3	(0,0,1)
22.04	4.0336	2.9	(1,0,0)
25.13	3.5444	1.6	(0,0,2)
25.41	3.5058	5.4	(1,0,1)
31.36	2.8522	3.6	(1,1,0)
33.66	2.6625	1.9	(1,0,2)
33.88	2.6460	19.2	(1,1,1)
38.08	2.3629	10.2	(0,0,3)
40.60	2.2221	100.0	(1,1,2)
44.43	2.0388	1.2	(1,0,3)
44.95	2.0168	41.6	(2,0,0)
50.13	1.8196	1.6	(1,1,3)
51.57	1.7722	8.7	(0,0,4)
52.33	1.7482	1.4	(2,1,1)
60.34	1.5340	10.2	(2,0,3)
65.45	1.4261	13.2	(2,2,0)
70.77	1.3313	13.1	(2,0,4)
74.78	1.2696	9.0	(1,1,5)
75.77	1.2554	3.5	(3,1,1)
78.31	1.2210	4.7	(2,2,3)
79.93	1.2002	26.5	(3,1,2)
83.32	1.1598	1.4	(2,0,5)
87.88	1.1110	7.5	(2,2,4)
89.87	1.0915	3.7	(1,1,6)

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Energy Properties

Formation Energy/atom

-0.35318

eV/atom

Energy/atom

-4.68966

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6260

eV/atom

Volume/atom

16.48

Å³

c/a Ratio

1.7574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.714

Element Family

4d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.2293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2327

smaller = more stable mixing

VEC

9.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.869

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.576

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.714

Related Tasks

Related computation task IDs (5)

aaadmiev aaadsvea aaaelzcq aaaeutmy aaafjjza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025371

Reference Citation

The crystal structure and related material properties of CdPd5Se were obtained from the Materials Project database (MP-ID: mp-1025371, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CdPd5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03358401
_cell_length_b   4.03358401
_cell_length_c   7.08869211
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPd5Se
_chemical_formula_sum   'Cd1 Pd5 Se1'
_cell_volume   115.33160265
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cd  Cd0  1  0.50000000  0.50000000  -0.00000000  1.0
  Pd  Pd1  1  0.00000000  0.50000000  0.28438582  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.71561418  1.0
  Pd  Pd3  1  0.50000000  -0.00000000  0.28438582  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.71561418  1.0
  Pd  Pd5  1  0.00000000  -0.00000000  -0.00000000  1.0
  Se  Se6  1  0.00000000  -0.00000000  0.50000000  1.0

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